Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems

Rubén D. Parra; Bing Gong; X. C. Zeng

doi:10.1063/1.1400142

Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems

Rubén D. Parra
, Bing Gong
, X. C. Zeng

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

64 Citations (Scopus)

Abstract

A comprehensive ab initio study was conducted on a series of amide structures containing intramolecular two- and three-center H-bonding interactions. The superior strength of a two-center H bond in a six-membered ring as opposed to a five-membered ring was demonstrated by a consortia of H-bonding indicators. The results show that the relative stability of isomers containing a H bond does not necessarily parallel the strength of the H-bond itself.

Original language	English
Pages (from-to)	6036-6041
Journal	Journal of Chemical Physics
Volume	115
Issue number	13
DOIs	https://doi.org/10.1063/1.1400142
Publication status	Published - 1 Oct 2001
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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abstract = "A comprehensive ab initio study was conducted on a series of amide structures containing intramolecular two- and three-center H-bonding interactions. The superior strength of a two-center H bond in a six-membered ring as opposed to a five-membered ring was demonstrated by a consortia of H-bonding indicators. The results show that the relative stability of isomers containing a H bond does not necessarily parallel the strength of the H-bond itself.",

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AU - Parra, Rubén D.

AU - Gong, Bing

AU - Zeng, X. C.

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PY - 2001/10/1

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N2 - A comprehensive ab initio study was conducted on a series of amide structures containing intramolecular two- and three-center H-bonding interactions. The superior strength of a two-center H bond in a six-membered ring as opposed to a five-membered ring was demonstrated by a consortia of H-bonding indicators. The results show that the relative stability of isomers containing a H bond does not necessarily parallel the strength of the H-bond itself.

AB - A comprehensive ab initio study was conducted on a series of amide structures containing intramolecular two- and three-center H-bonding interactions. The superior strength of a two-center H bond in a six-membered ring as opposed to a five-membered ring was demonstrated by a consortia of H-bonding indicators. The results show that the relative stability of isomers containing a H bond does not necessarily parallel the strength of the H-bond itself.

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M3 - RGC 21 - Publication in refereed journal

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EP - 6041

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 13

ER -

Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems

Abstract

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